============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 11 0.840 10.894 55.155 -16.891 -99.200 -91.000 HIS 14 0.900 -0.225 51.506 -10.279 -99.200 -91.000 TYR 21 0.840 8.264 38.341 -11.182 -99.200 -91.000 HIS 37 0.900 -9.033 7.046 -10.563 -99.200 -91.000 PHE 52 1.000 -4.194 0.926 -5.870 -99.200 -91.000 TYR 90 0.840 -4.238 -5.808 -4.139 -99.200 -91.000 TYR 98 0.840 -5.668 -9.121 0.940 -99.200 -91.000 PHE 99 1.000 -9.636 -2.588 6.232 -99.200 -91.000 PHE 104 1.000 2.433 12.986 -1.575 -99.200 -91.000 HIS 108 0.900 -3.294 6.779 7.401 -99.200 -91.000 PHE 114 1.000 -8.883 4.616 -1.045 -99.200 -91.000 PHE 122 1.000 -15.591 -16.402 -11.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di9A4 GLY 1 HA2 0.00 -0.05 0.19 -0.51 4.01 3.63 2di9A4 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2di9A4 SER 2 H 0.00 0.15 0.03 -0.55 8.46 8.09 2di9A4 SER 2 HA 0.00 0.07 0.57 -0.75 4.49 4.37 2di9A4 SER 2 HB2 0.00 -0.05 -0.10 -0.04 3.95 3.76 2di9A4 SER 2 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 2di9A4 SER 3 H -0.00 0.28 0.18 -0.55 8.46 8.38 2di9A4 SER 3 HA 0.00 0.14 0.56 -0.75 4.49 4.43 2di9A4 SER 3 HB2 -0.00 -0.01 -0.08 -0.04 3.95 3.82 2di9A4 SER 3 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 2di9A4 GLY 4 H -0.00 0.28 0.15 -0.55 8.43 8.32 2di9A4 GLY 4 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 2di9A4 GLY 4 HA3 -0.00 0.10 0.65 -0.51 4.01 4.26 2di9A4 SER 5 H -0.00 0.15 0.14 -0.55 8.46 8.21 2di9A4 SER 5 HA 0.00 0.05 0.33 -0.75 4.49 4.11 2di9A4 SER 5 HB2 0.00 0.23 0.18 -0.04 3.95 4.32 2di9A4 SER 5 HB3 0.00 0.00 0.18 -0.04 3.93 4.07 2di9A4 SER 6 H -0.00 -0.02 -0.04 -0.55 8.46 7.84 2di9A4 SER 6 HA -0.00 0.21 0.70 -0.75 4.49 4.65 2di9A4 SER 6 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 2di9A4 SER 6 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.85 2di9A4 GLY 7 H -0.00 0.15 0.18 -0.55 8.43 8.21 2di9A4 GLY 7 HA2 -0.01 0.01 0.30 -0.51 4.01 3.81 2di9A4 GLY 7 HA3 -0.00 0.21 0.92 -0.51 4.01 4.62 2di9A4 ASP 8 H -0.01 0.26 0.18 -0.55 8.40 8.29 2di9A4 ASP 8 HA -0.00 0.10 0.49 -0.75 4.63 4.46 2di9A4 ASP 8 HB2 -0.01 -0.06 -0.18 -0.04 2.71 2.41 2di9A4 ASP 8 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.64 2di9A4 VAL 9 H 0.00 0.16 0.12 -0.55 8.24 7.98 2di9A4 VAL 9 HA 0.00 0.13 0.79 -0.75 4.13 4.29 2di9A4 VAL 9 HB 0.02 -0.00 0.15 -0.04 2.12 2.24 2di9A4 VAL 9 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 2di9A4 VAL 9 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 2di9A4 THR 10 H -0.01 0.26 0.21 -0.55 8.28 8.19 2di9A4 THR 10 HA -0.09 0.13 0.83 -0.75 4.39 4.51 2di9A4 THR 10 HB -0.08 -0.00 -0.03 -0.04 4.32 4.17 2di9A4 THR 10 HG23 -0.29 -0.04 -0.03 -0.04 1.22 0.82 2di9A4 TYR 11 H -0.47 0.15 0.15 -0.55 8.29 7.57 2di9A4 TYR 11 HA -0.01 0.11 0.78 -0.75 4.56 4.69 2di9A4 TYR 11 HB2 0.00 -0.01 -0.00 -0.04 3.06 3.00 2di9A4 TYR 11 HB3 0.00 0.01 0.03 -0.04 2.98 2.98 2di9A4 TYR 11 HD2 0.00 0.02 -0.13 -0.04 7.15 7.00 2di9A4 TYR 11 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 2di9A4 ASP 12 H 0.11 -0.03 0.17 -0.55 8.40 8.11 2di9A4 ASP 12 HA 0.03 0.22 0.91 -0.75 4.63 5.04 2di9A4 ASP 12 HB2 -0.00 0.10 -0.01 -0.04 2.71 2.75 2di9A4 ASP 12 HB3 -0.02 0.03 -0.09 -0.04 2.70 2.59 2di9A4 GLY 13 H 0.04 -0.07 0.12 -0.55 8.43 7.97 2di9A4 GLY 13 HA2 0.07 -0.08 0.40 -0.51 4.01 3.90 2di9A4 GLY 13 HA3 0.06 0.25 0.72 -0.51 4.01 4.53 2di9A4 HIS 14 H 0.20 0.04 0.12 -0.55 8.41 8.22 2di9A4 HIS 14 HA 0.00 0.07 0.36 -0.75 4.63 4.31 2di9A4 HIS 14 HB2 -0.00 -0.06 0.08 -0.04 3.26 3.25 2di9A4 HIS 14 HB3 -0.00 0.12 -0.07 -0.04 3.20 3.20 2di9A4 HIS 14 HD2 0.01 -0.06 0.07 -0.04 6.97 6.93 2di9A4 HIS 14 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2di9A4 PRO 15 HA -0.01 0.05 0.45 -0.51 4.44 4.42 2di9A4 PRO 15 HB2 0.01 0.10 0.02 -0.04 2.28 2.36 2di9A4 PRO 15 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2di9A4 PRO 15 HG2 0.05 0.02 0.12 -0.04 2.03 2.18 2di9A4 PRO 15 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2di9A4 PRO 15 HD2 0.09 0.03 0.18 -0.04 3.68 3.94 2di9A4 PRO 15 HD3 -0.05 0.13 0.17 -0.04 3.65 3.87 2di9A4 VAL 16 H -0.02 0.14 0.18 -0.55 8.24 7.99 2di9A4 VAL 16 HA 0.00 0.07 0.31 -0.75 4.13 3.76 2di9A4 VAL 16 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 2di9A4 VAL 16 HG13 -0.02 0.02 0.08 -0.04 0.97 1.01 2di9A4 VAL 16 HG23 -0.08 -0.03 -0.17 -0.04 0.95 0.62 2di9A4 PRO 17 HA 0.01 0.13 0.42 -0.51 4.44 4.48 2di9A4 PRO 17 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 2di9A4 PRO 17 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2di9A4 PRO 17 HG2 -0.00 0.03 0.01 -0.04 2.03 2.02 2di9A4 PRO 17 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 2di9A4 PRO 17 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2di9A4 PRO 17 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 2di9A4 GLY 18 H -0.02 0.03 -0.71 -0.55 8.43 7.19 2di9A4 GLY 18 HA2 0.00 0.18 0.79 -0.51 4.01 4.48 2di9A4 GLY 18 HA3 -0.00 -0.00 0.25 -0.51 4.01 3.74 2di9A4 SER 19 H 0.01 0.24 -0.10 -0.55 8.46 8.06 2di9A4 SER 19 HA -0.12 0.21 0.89 -0.75 4.49 4.71 2di9A4 SER 19 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 2di9A4 SER 19 HB3 -0.45 -0.04 0.05 -0.04 3.93 3.44 2di9A4 PRO 20 HA 0.08 0.12 0.38 -0.51 4.44 4.50 2di9A4 PRO 20 HB2 0.05 0.02 0.07 -0.04 2.28 2.38 2di9A4 PRO 20 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2di9A4 PRO 20 HG2 0.03 0.01 -0.03 -0.04 2.03 2.01 2di9A4 PRO 20 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 2di9A4 PRO 20 HD2 -0.04 0.10 0.26 -0.04 3.68 3.97 2di9A4 PRO 20 HD3 -0.00 0.23 -0.24 -0.04 3.65 3.60 2di9A4 TYR 21 H 0.27 0.03 -0.90 -0.55 8.29 7.14 2di9A4 TYR 21 HA 0.01 0.12 0.46 -0.75 4.56 4.39 2di9A4 TYR 21 HB2 0.01 0.00 0.12 -0.04 3.06 3.15 2di9A4 TYR 21 HB3 0.01 -0.02 0.03 -0.04 2.98 2.96 2di9A4 TYR 21 HD2 0.01 0.06 -0.19 -0.04 7.15 6.99 2di9A4 TYR 21 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 2di9A4 THR 22 H 0.11 0.38 -0.93 -0.55 8.28 7.29 2di9A4 THR 22 HA -0.15 0.12 0.93 -0.75 4.39 4.54 2di9A4 THR 22 HB 0.00 0.04 -0.06 -0.04 4.32 4.26 2di9A4 THR 22 HG23 0.08 0.06 -0.10 -0.04 1.22 1.22 2di9A4 VAL 23 H -0.08 0.16 0.07 -0.55 8.24 7.84 2di9A4 VAL 23 HA -0.01 0.02 0.42 -0.75 4.13 3.80 2di9A4 VAL 23 HB -0.02 -0.06 0.03 -0.04 2.12 2.03 2di9A4 VAL 23 HG13 -0.04 0.01 0.02 -0.04 0.97 0.92 2di9A4 VAL 23 HG23 -0.04 0.00 0.09 -0.04 0.95 0.95 2di9A4 GLU 24 H 0.00 0.15 0.16 -0.55 8.60 8.37 2di9A4 GLU 24 HA 0.00 0.27 0.86 -0.75 4.29 4.68 2di9A4 GLU 24 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 2di9A4 GLU 24 HB3 0.01 0.00 0.20 -0.04 1.99 2.16 2di9A4 GLU 24 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 2di9A4 GLU 24 HG3 0.01 0.26 -0.05 -0.04 2.34 2.53 2di9A4 ALA 25 H -0.00 0.16 -0.43 -0.55 8.40 7.58 2di9A4 ALA 25 HA 0.01 0.17 0.62 -0.75 4.34 4.38 2di9A4 ALA 25 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.47 2di9A4 SER 26 H 0.01 0.21 -0.85 -0.55 8.46 7.29 2di9A4 SER 26 HA 0.01 0.03 0.42 -0.75 4.49 4.20 2di9A4 SER 26 HB2 0.00 0.12 -0.28 -0.04 3.95 3.76 2di9A4 SER 26 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.80 2di9A4 LEU 27 H 0.02 0.21 0.09 -0.55 8.37 8.16 2di9A4 LEU 27 HA 0.02 0.18 0.76 -0.75 4.35 4.55 2di9A4 LEU 27 HB2 0.03 -0.11 -0.03 -0.04 1.64 1.49 2di9A4 LEU 27 HB3 0.03 0.16 0.06 -0.04 1.64 1.85 2di9A4 LEU 27 HG 0.02 -0.10 -0.71 -0.04 1.64 0.80 2di9A4 LEU 27 HD13 0.02 0.00 -0.06 -0.04 0.93 0.86 2di9A4 LEU 27 HD23 0.02 -0.00 0.06 -0.04 0.89 0.93 2di9A4 PRO 28 HA 0.04 0.08 0.49 -0.51 4.44 4.53 2di9A4 PRO 28 HB2 0.04 0.09 -0.05 -0.04 2.28 2.31 2di9A4 PRO 28 HB3 0.03 -0.01 0.10 -0.04 2.02 2.09 2di9A4 PRO 28 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 2di9A4 PRO 28 HG3 0.02 0.01 0.07 -0.04 2.03 2.10 2di9A4 PRO 28 HD2 0.03 0.12 0.25 -0.04 3.68 4.03 2di9A4 PRO 28 HD3 0.02 0.12 0.16 -0.04 3.65 3.91 2di9A4 PRO 29 HA 0.29 -0.05 0.29 -0.51 4.44 4.45 2di9A4 PRO 29 HB2 0.23 0.03 -0.06 -0.04 2.28 2.43 2di9A4 PRO 29 HB3 0.07 -0.02 -0.04 -0.04 2.02 1.99 2di9A4 PRO 29 HG2 0.06 0.04 0.17 -0.04 2.03 2.25 2di9A4 PRO 29 HG3 -0.01 0.02 0.12 -0.04 2.03 2.12 2di9A4 PRO 29 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 2di9A4 PRO 29 HD3 0.03 0.19 0.26 -0.04 3.65 4.09 2di9A4 ASP 30 H 0.11 0.43 0.11 -0.55 8.40 8.51 2di9A4 ASP 30 HA 0.07 0.19 0.90 -0.75 4.63 5.03 2di9A4 ASP 30 HB2 0.02 0.28 0.33 -0.04 2.71 3.30 2di9A4 ASP 30 HB3 0.01 -0.17 0.09 -0.04 2.70 2.59 2di9A4 PRO 31 HA -0.04 0.03 0.43 -0.51 4.44 4.34 2di9A4 PRO 31 HB2 0.09 0.07 -0.08 -0.04 2.28 2.32 2di9A4 PRO 31 HB3 0.21 0.02 0.08 -0.04 2.02 2.29 2di9A4 PRO 31 HG2 0.08 0.02 0.03 -0.04 2.03 2.11 2di9A4 PRO 31 HG3 0.12 0.11 0.02 -0.04 2.03 2.24 2di9A4 PRO 31 HD2 0.08 0.12 0.29 -0.04 3.68 4.13 2di9A4 PRO 31 HD3 0.18 0.30 -0.18 -0.04 3.65 3.91 2di9A4 SER 32 H 0.03 0.16 -0.23 -0.55 8.46 7.87 2di9A4 SER 32 HA 0.03 0.14 0.45 -0.75 4.49 4.36 2di9A4 SER 32 HB2 0.02 -0.02 0.04 -0.04 3.95 3.95 2di9A4 SER 32 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 2di9A4 LYS 33 H -0.02 0.11 -0.79 -0.55 8.42 7.16 2di9A4 LYS 33 HA -0.00 0.18 0.77 -0.75 4.32 4.51 2di9A4 LYS 33 HB2 -0.05 0.11 0.02 -0.04 1.87 1.91 2di9A4 LYS 33 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 2di9A4 LYS 33 HG2 0.00 -0.12 -0.29 -0.04 1.46 1.02 2di9A4 LYS 33 HG3 -0.01 0.04 -0.10 -0.04 1.46 1.35 2di9A4 LYS 33 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 2di9A4 LYS 33 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2di9A4 LYS 33 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 2di9A4 LYS 33 HE3 0.01 0.00 -0.21 -0.04 2.99 2.75 2di9A4 VAL 34 H -0.08 0.06 -0.11 -0.55 8.24 7.57 2di9A4 VAL 34 HA -0.11 0.16 0.46 -0.75 4.13 3.90 2di9A4 VAL 34 HB -0.06 0.15 0.19 -0.04 2.12 2.36 2di9A4 VAL 34 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.59 2di9A4 VAL 34 HG23 -0.38 -0.03 0.01 -0.04 0.95 0.50 2di9A4 LYS 35 H -0.03 0.34 0.41 -0.55 8.42 8.59 2di9A4 LYS 35 HA 0.05 0.19 0.87 -0.75 4.32 4.68 2di9A4 LYS 35 HB2 0.06 -0.04 0.26 -0.04 1.87 2.11 2di9A4 LYS 35 HB3 0.16 -0.04 -0.01 -0.04 1.79 1.86 2di9A4 LYS 35 HG2 0.08 -0.01 -0.00 -0.04 1.46 1.49 2di9A4 LYS 35 HG3 0.04 0.18 -0.17 -0.04 1.46 1.47 2di9A4 LYS 35 HD2 0.04 0.03 0.03 -0.04 1.69 1.74 2di9A4 LYS 35 HD3 0.06 -0.05 0.07 -0.04 1.68 1.71 2di9A4 LYS 35 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 2di9A4 LYS 35 HE3 0.09 -0.03 -0.01 -0.04 2.99 3.00 2di9A4 ALA 36 H 0.00 0.28 0.11 -0.55 8.40 8.25 2di9A4 ALA 36 HA -0.27 0.17 1.01 -0.75 4.34 4.49 2di9A4 ALA 36 HB3 -0.67 0.00 -0.05 -0.04 1.41 0.66 2di9A4 HIS 37 H -0.48 0.66 0.29 -0.55 8.41 8.33 2di9A4 HIS 37 HA -0.05 0.13 0.84 -0.75 4.63 4.80 2di9A4 HIS 37 HB2 0.01 -0.02 0.03 -0.04 3.26 3.24 2di9A4 HIS 37 HB3 0.01 0.08 -0.10 -0.04 3.20 3.15 2di9A4 HIS 37 HD2 0.00 0.00 -0.18 -0.04 6.97 6.75 2di9A4 HIS 37 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.65 2di9A4 GLY 38 H 0.07 0.32 0.24 -0.55 8.43 8.50 2di9A4 GLY 38 HA2 0.13 0.14 0.47 -0.51 4.01 4.24 2di9A4 GLY 38 HA3 0.17 -0.07 0.61 -0.51 4.01 4.22 2di9A4 PRO 39 HA 0.06 0.08 0.53 -0.51 4.44 4.61 2di9A4 PRO 39 HB2 0.03 0.12 0.06 -0.04 2.28 2.45 2di9A4 PRO 39 HB3 0.04 0.01 0.16 -0.04 2.02 2.19 2di9A4 PRO 39 HG2 0.04 0.20 0.25 -0.04 2.03 2.48 2di9A4 PRO 39 HG3 0.03 0.02 0.14 -0.04 2.03 2.18 2di9A4 PRO 39 HD2 0.10 0.14 0.44 -0.04 3.68 4.32 2di9A4 PRO 39 HD3 0.07 0.12 0.26 -0.04 3.65 4.06 2di9A4 GLY 40 H 0.18 0.32 -0.07 -0.55 8.43 8.31 2di9A4 GLY 40 HA2 0.18 0.24 0.36 -0.51 4.01 4.28 2di9A4 GLY 40 HA3 0.40 -0.02 -0.05 -0.51 4.01 3.83 2di9A4 LEU 41 H 0.09 0.06 -0.67 -0.55 8.37 7.31 2di9A4 LEU 41 HA -0.07 0.15 0.46 -0.75 4.35 4.13 2di9A4 LEU 41 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 2di9A4 LEU 41 HB3 -0.05 0.06 -0.06 -0.04 1.64 1.56 2di9A4 LEU 41 HG -0.28 -0.15 -0.21 -0.04 1.64 0.96 2di9A4 LEU 41 HD13 -0.38 -0.01 -0.31 -0.04 0.93 0.19 2di9A4 LEU 41 HD23 -1.33 0.01 -0.21 -0.04 0.89 -0.68 2di9A4 GLU 42 H 0.06 0.17 0.02 -0.55 8.60 8.30 2di9A4 GLU 42 HA 0.05 0.10 0.50 -0.75 4.29 4.19 2di9A4 GLU 42 HB2 0.04 -0.04 0.14 -0.04 2.09 2.19 2di9A4 GLU 42 HB3 0.05 -0.04 0.18 -0.04 1.99 2.15 2di9A4 GLU 42 HG2 0.06 0.16 0.16 -0.04 2.34 2.68 2di9A4 GLU 42 HG3 0.05 0.04 -0.36 -0.04 2.34 2.03 2di9A4 GLY 43 H 0.09 0.34 -0.33 -0.55 8.43 7.98 2di9A4 GLY 43 HA2 0.09 -0.13 -0.12 -0.51 4.01 3.34 2di9A4 GLY 43 HA3 0.06 0.30 0.60 -0.51 4.01 4.45 2di9A4 GLY 44 H 0.07 0.36 0.10 -0.55 8.43 8.41 2di9A4 GLY 44 HA2 0.01 0.09 0.39 -0.51 4.01 3.99 2di9A4 GLY 44 HA3 0.03 0.04 0.31 -0.51 4.01 3.87 2di9A4 LEU 45 H -0.04 0.31 0.09 -0.55 8.37 8.18 2di9A4 LEU 45 HA -0.03 0.37 0.85 -0.75 4.35 4.79 2di9A4 LEU 45 HB2 -0.06 -0.03 -0.04 -0.04 1.64 1.47 2di9A4 LEU 45 HB3 -0.07 0.05 0.01 -0.04 1.64 1.58 2di9A4 LEU 45 HG -0.05 -0.03 -0.65 -0.04 1.64 0.88 2di9A4 LEU 45 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2di9A4 LEU 45 HD23 -0.19 -0.01 -0.33 -0.04 0.89 0.33 2di9A4 VAL 46 H -0.02 0.34 0.10 -0.55 8.24 8.11 2di9A4 VAL 46 HA 0.02 -0.01 0.20 -0.75 4.13 3.59 2di9A4 VAL 46 HB -0.00 0.01 -0.01 -0.04 2.12 2.08 2di9A4 VAL 46 HG13 0.03 -0.04 -0.27 -0.04 0.97 0.65 2di9A4 VAL 46 HG23 0.04 -0.03 -0.25 -0.04 0.95 0.66 2di9A4 GLY 47 H 0.00 0.35 0.04 -0.55 8.43 8.28 2di9A4 GLY 47 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 2di9A4 GLY 47 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 2di9A4 LYS 48 H -0.05 0.23 -0.59 -0.55 8.42 7.46 2di9A4 LYS 48 HA -0.06 0.15 0.90 -0.75 4.32 4.57 2di9A4 LYS 48 HB2 -0.06 0.02 -0.18 -0.04 1.87 1.61 2di9A4 LYS 48 HB3 -0.07 0.02 -0.05 -0.04 1.79 1.66 2di9A4 LYS 48 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.37 2di9A4 LYS 48 HG3 -0.04 0.16 -0.26 -0.04 1.46 1.28 2di9A4 LYS 48 HD2 -0.05 -0.07 -0.06 -0.04 1.69 1.47 2di9A4 LYS 48 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.57 2di9A4 LYS 48 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 2di9A4 LYS 48 HE3 0.01 -0.07 -0.00 -0.04 2.99 2.89 2di9A4 PRO 49 HA -0.20 0.15 0.45 -0.51 4.44 4.33 2di9A4 PRO 49 HB2 -0.12 -0.03 -0.06 -0.04 2.28 2.03 2di9A4 PRO 49 HB3 -0.10 0.01 0.03 -0.04 2.02 1.92 2di9A4 PRO 49 HG2 -0.08 0.00 0.10 -0.04 2.03 2.02 2di9A4 PRO 49 HG3 -0.06 0.02 0.06 -0.04 2.03 2.01 2di9A4 PRO 49 HD2 -0.06 0.09 0.22 -0.04 3.68 3.89 2di9A4 PRO 49 HD3 -0.06 0.16 0.16 -0.04 3.65 3.87 2di9A4 ALA 50 H -0.46 0.38 0.27 -0.55 8.40 8.05 2di9A4 ALA 50 HA -0.23 0.08 0.81 -0.75 4.34 4.25 2di9A4 ALA 50 HB3 -0.64 0.04 0.04 -0.04 1.41 0.81 2di9A4 GLU 51 H -0.13 0.18 0.18 -0.55 8.60 8.29 2di9A4 GLU 51 HA -0.29 0.34 1.11 -0.75 4.29 4.70 2di9A4 GLU 51 HB2 -0.26 -0.03 0.03 -0.04 2.09 1.78 2di9A4 GLU 51 HB3 -0.23 -0.03 -0.19 -0.04 1.99 1.50 2di9A4 GLU 51 HG2 -0.13 -0.09 -0.05 -0.04 2.34 2.03 2di9A4 GLU 51 HG3 -0.10 -0.02 -0.10 -0.04 2.34 2.09 2di9A4 PHE 52 H -0.74 0.36 0.27 -0.55 8.34 7.68 2di9A4 PHE 52 HA -0.03 0.09 0.80 -0.75 4.62 4.73 2di9A4 PHE 52 HB2 -0.11 0.08 -0.20 -0.04 3.15 2.87 2di9A4 PHE 52 HB3 -0.03 -0.15 -0.19 -0.04 3.06 2.65 2di9A4 PHE 52 HD2 -0.04 -0.01 -0.45 -0.04 7.28 6.73 2di9A4 PHE 52 HE2 0.01 0.03 -0.20 -0.04 7.38 7.19 2di9A4 PHE 52 HZ -0.02 -0.02 -0.18 -0.04 7.32 7.05 2di9A4 THR 53 H 0.09 0.49 0.28 -0.55 8.28 8.60 2di9A4 THR 53 HA -0.05 0.17 1.06 -0.75 4.39 4.82 2di9A4 THR 53 HB -0.11 0.09 0.22 -0.04 4.32 4.48 2di9A4 THR 53 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.18 2di9A4 ILE 54 H -0.06 0.28 0.32 -0.55 8.25 8.24 2di9A4 ILE 54 HA -0.17 0.33 1.10 -0.75 4.18 4.68 2di9A4 ILE 54 HB -0.02 -0.09 0.14 -0.04 1.89 1.88 2di9A4 ILE 54 HG12 0.05 0.04 -0.17 -0.04 1.49 1.38 2di9A4 ILE 54 HG13 0.20 -0.03 -0.30 -0.04 1.21 1.05 2di9A4 ILE 54 HG23 -0.05 0.02 -0.25 -0.04 0.93 0.61 2di9A4 ILE 54 HD13 0.15 -0.02 -0.15 -0.04 0.88 0.82 2di9A4 ASP 55 H -0.11 0.70 0.31 -0.55 8.40 8.76 2di9A4 ASP 55 HA -0.02 0.11 1.01 -0.75 4.63 4.97 2di9A4 ASP 55 HB2 0.07 0.03 0.10 -0.04 2.71 2.87 2di9A4 ASP 55 HB3 0.02 0.04 0.30 -0.04 2.70 3.01 2di9A4 THR 56 H -0.04 0.34 0.17 -0.55 8.28 8.21 2di9A4 THR 56 HA -0.13 0.22 0.80 -0.75 4.39 4.53 2di9A4 THR 56 HB -0.16 -0.03 0.07 -0.04 4.32 4.15 2di9A4 THR 56 HG23 -0.11 -0.00 -0.29 -0.04 1.22 0.77 2di9A4 LYS 57 H -0.03 0.12 -0.17 -0.55 8.42 7.79 2di9A4 LYS 57 HA -0.01 0.11 0.69 -0.75 4.32 4.35 2di9A4 LYS 57 HB2 -0.00 0.01 0.16 -0.04 1.87 2.01 2di9A4 LYS 57 HB3 0.00 0.05 0.06 -0.04 1.79 1.85 2di9A4 LYS 57 HG2 -0.00 0.07 0.08 -0.04 1.46 1.56 2di9A4 LYS 57 HG3 -0.01 -0.10 0.10 -0.04 1.46 1.42 2di9A4 LYS 57 HD2 0.01 -0.03 0.03 -0.04 1.69 1.67 2di9A4 LYS 57 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2di9A4 LYS 57 HE2 0.01 0.10 -0.01 -0.04 2.99 3.04 2di9A4 LYS 57 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.81 2di9A4 GLY 58 H -0.01 0.23 0.16 -0.55 8.43 8.27 2di9A4 GLY 58 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 2di9A4 GLY 58 HA3 -0.00 0.22 0.76 -0.51 4.01 4.47 2di9A4 ALA 59 H -0.05 0.11 -0.75 -0.55 8.40 7.17 2di9A4 ALA 59 HA -0.04 0.07 0.34 -0.75 4.34 3.97 2di9A4 ALA 59 HB3 -0.22 -0.01 -0.07 -0.04 1.41 1.06 2di9A4 GLY 60 H 0.02 0.12 -0.30 -0.55 8.43 7.72 2di9A4 GLY 60 HA2 0.05 0.04 0.13 -0.51 4.01 3.73 2di9A4 GLY 60 HA3 0.11 0.26 0.58 -0.51 4.01 4.44 2di9A4 THR 61 H 0.15 0.32 -0.09 -0.55 8.28 8.11 2di9A4 THR 61 HA 0.16 0.04 0.58 -0.75 4.39 4.41 2di9A4 THR 61 HB 0.04 0.02 0.05 -0.04 4.32 4.39 2di9A4 THR 61 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.13 2di9A4 GLY 62 H 0.11 0.22 0.05 -0.55 8.43 8.26 2di9A4 GLY 62 HA2 -0.11 0.10 0.36 -0.51 4.01 3.85 2di9A4 GLY 62 HA3 -0.35 0.04 0.42 -0.51 4.01 3.61 2di9A4 GLY 63 H -0.49 0.16 0.18 -0.55 8.43 7.73 2di9A4 GLY 63 HA2 -0.10 0.25 0.97 -0.51 4.01 4.62 2di9A4 GLY 63 HA3 -0.15 0.05 0.30 -0.51 4.01 3.70 2di9A4 LEU 64 H 0.00 0.25 0.16 -0.55 8.37 8.24 2di9A4 LEU 64 HA 0.10 0.24 1.07 -0.75 4.35 5.00 2di9A4 LEU 64 HB2 0.42 0.01 -0.20 -0.04 1.64 1.83 2di9A4 LEU 64 HB3 0.14 -0.02 0.01 -0.04 1.64 1.73 2di9A4 LEU 64 HG 0.10 0.07 -0.35 -0.04 1.64 1.42 2di9A4 LEU 64 HD13 0.21 0.00 -0.25 -0.04 0.93 0.85 2di9A4 LEU 64 HD23 0.09 -0.01 -0.21 -0.04 0.89 0.72 2di9A4 GLY 65 H 0.03 0.70 0.32 -0.55 8.43 8.94 2di9A4 GLY 65 HA2 0.02 0.15 0.93 -0.51 4.01 4.59 2di9A4 GLY 65 HA3 -0.00 0.00 0.31 -0.51 4.01 3.82 2di9A4 LEU 66 H 0.03 0.21 0.12 -0.55 8.37 8.18 2di9A4 LEU 66 HA 0.04 0.45 1.00 -0.75 4.35 5.09 2di9A4 LEU 66 HB2 0.06 -0.04 -0.17 -0.04 1.64 1.45 2di9A4 LEU 66 HB3 0.05 -0.01 0.04 -0.04 1.64 1.68 2di9A4 LEU 66 HG 0.10 -0.01 -0.25 -0.04 1.64 1.44 2di9A4 LEU 66 HD13 0.12 0.02 -0.24 -0.04 0.93 0.79 2di9A4 LEU 66 HD23 0.15 -0.01 -0.19 -0.04 0.89 0.79 2di9A4 THR 67 H 0.05 0.42 0.17 -0.55 8.28 8.37 2di9A4 THR 67 HA 0.05 0.17 0.89 -0.75 4.39 4.74 2di9A4 THR 67 HB 0.05 0.05 -0.08 -0.04 4.32 4.29 2di9A4 THR 67 HG23 0.03 0.06 -0.20 -0.04 1.22 1.07 2di9A4 VAL 68 H 0.05 0.21 0.07 -0.55 8.24 8.03 2di9A4 VAL 68 HA 0.07 0.20 0.62 -0.75 4.13 4.27 2di9A4 VAL 68 HB 0.07 0.03 0.20 -0.04 2.12 2.37 2di9A4 VAL 68 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.92 2di9A4 VAL 68 HG23 -0.06 0.02 -0.16 -0.04 0.95 0.70 2di9A4 GLU 69 H 0.13 0.75 0.30 -0.55 8.60 9.23 2di9A4 GLU 69 HA 0.07 0.13 0.74 -0.75 4.29 4.48 2di9A4 GLU 69 HB2 0.13 0.03 0.26 -0.04 2.09 2.47 2di9A4 GLU 69 HB3 0.06 0.01 0.13 -0.04 1.99 2.15 2di9A4 GLU 69 HG2 0.07 -0.03 -0.17 -0.04 2.34 2.16 2di9A4 GLU 69 HG3 0.05 -0.02 0.01 -0.04 2.34 2.34 2di9A4 GLY 70 H 0.07 0.35 0.07 -0.55 8.43 8.37 2di9A4 GLY 70 HA2 -0.00 0.27 1.01 -0.51 4.01 4.77 2di9A4 GLY 70 HA3 -0.17 0.00 0.42 -0.51 4.01 3.76 2di9A4 PRO 71 HA -0.04 0.10 0.43 -0.51 4.44 4.43 2di9A4 PRO 71 HB2 -0.06 0.02 0.03 -0.04 2.28 2.23 2di9A4 PRO 71 HB3 -0.07 0.03 0.13 -0.04 2.02 2.06 2di9A4 PRO 71 HG2 -0.23 0.00 -0.02 -0.04 2.03 1.74 2di9A4 PRO 71 HG3 -0.22 -0.00 0.04 -0.04 2.03 1.81 2di9A4 PRO 71 HD2 -0.62 0.08 0.22 -0.04 3.68 3.32 2di9A4 PRO 71 HD3 -0.25 0.24 0.30 -0.04 3.65 3.89 2di9A4 CYS 72 H -0.03 0.12 -0.43 -0.55 8.50 7.62 2di9A4 CYS 72 HA 0.03 0.16 0.56 -0.75 4.58 4.58 2di9A4 CYS 72 HB2 0.04 0.03 -0.33 -0.04 2.97 2.67 2di9A4 CYS 72 HB3 0.12 -0.09 -0.15 -0.04 2.97 2.81 2di9A4 GLU 73 H 0.05 0.16 0.09 -0.55 8.60 8.35 2di9A4 GLU 73 HA 0.08 0.16 0.69 -0.75 4.29 4.46 2di9A4 GLU 73 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 2di9A4 GLU 73 HB3 0.04 -0.02 0.20 -0.04 1.99 2.17 2di9A4 GLU 73 HG2 0.04 0.00 -0.19 -0.04 2.34 2.15 2di9A4 GLU 73 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 2di9A4 ALA 74 H 0.12 0.25 0.20 -0.55 8.40 8.42 2di9A4 ALA 74 HA 0.07 0.15 0.74 -0.75 4.34 4.55 2di9A4 ALA 74 HB3 0.05 0.04 -0.12 -0.04 1.41 1.34 2di9A4 LYS 75 H 0.04 0.23 0.20 -0.55 8.42 8.33 2di9A4 LYS 75 HA 0.03 0.05 0.40 -0.75 4.32 4.05 2di9A4 LYS 75 HB2 0.02 0.05 0.16 -0.04 1.87 2.05 2di9A4 LYS 75 HB3 0.02 -0.02 0.02 -0.04 1.79 1.76 2di9A4 LYS 75 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2di9A4 LYS 75 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 2di9A4 LYS 75 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 2di9A4 LYS 75 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2di9A4 LYS 75 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2di9A4 LYS 75 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 2di9A4 ILE 76 H 0.03 0.17 0.16 -0.55 8.25 8.06 2di9A4 ILE 76 HA 0.06 0.20 0.88 -0.75 4.18 4.57 2di9A4 ILE 76 HB 0.03 -0.01 0.12 -0.04 1.89 1.99 2di9A4 ILE 76 HG12 0.06 0.01 -0.21 -0.04 1.49 1.32 2di9A4 ILE 76 HG13 0.05 0.13 -0.46 -0.04 1.21 0.88 2di9A4 ILE 76 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.70 2di9A4 ILE 76 HD13 0.04 -0.04 -0.06 -0.04 0.88 0.79 2di9A4 GLU 77 H -0.00 0.80 0.20 -0.55 8.60 9.05 2di9A4 GLU 77 HA -0.01 0.15 0.96 -0.75 4.29 4.63 2di9A4 GLU 77 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 2di9A4 GLU 77 HB3 -0.05 0.07 0.27 -0.04 1.99 2.23 2di9A4 GLU 77 HG2 -0.04 -0.00 -0.03 -0.04 2.34 2.23 2di9A4 GLU 77 HG3 -0.04 -0.02 -0.30 -0.04 2.34 1.93 2di9A4 CYS 78 H -0.02 0.26 0.10 -0.55 8.50 8.30 2di9A4 CYS 78 HA -0.06 0.08 0.81 -0.75 4.58 4.66 2di9A4 CYS 78 HB2 -0.01 -0.01 -0.08 -0.04 2.97 2.82 2di9A4 CYS 78 HB3 -0.01 0.01 -0.07 -0.04 2.97 2.86 2di9A4 SER 79 H -0.06 0.34 0.02 -0.55 8.46 8.20 2di9A4 SER 79 HA -0.02 0.13 0.90 -0.75 4.49 4.74 2di9A4 SER 79 HB2 -0.04 -0.00 -0.16 -0.04 3.95 3.71 2di9A4 SER 79 HB3 -0.05 0.08 0.08 -0.04 3.93 4.00 2di9A4 ASP 80 H -0.02 0.16 0.14 -0.55 8.40 8.13 2di9A4 ASP 80 HA -0.02 0.07 0.68 -0.75 4.63 4.60 2di9A4 ASP 80 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 2di9A4 ASP 80 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 2di9A4 ASN 81 H -0.02 0.36 0.25 -0.55 8.53 8.58 2di9A4 ASN 81 HA -0.02 0.25 0.67 -0.75 4.76 4.91 2di9A4 ASN 81 HB2 -0.01 -0.27 0.16 -0.04 2.88 2.71 2di9A4 ASN 81 HB3 -0.01 0.08 0.03 -0.04 2.79 2.84 2di9A4 ASN 81 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.92 2di9A4 ASN 81 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.69 2di9A4 GLY 82 H -0.01 -0.02 0.16 -0.55 8.43 8.01 2di9A4 GLY 82 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 2di9A4 GLY 82 HA3 -0.00 0.32 0.88 -0.51 4.01 4.70 2di9A4 ASP 83 H -0.00 -0.01 -0.07 -0.55 8.40 7.77 2di9A4 ASP 83 HA 0.00 0.26 0.74 -0.75 4.63 4.87 2di9A4 ASP 83 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.69 2di9A4 ASP 83 HB3 0.00 -0.04 -0.04 -0.04 2.70 2.58 2di9A4 GLY 84 H -0.00 -0.29 0.08 -0.55 8.43 7.68 2di9A4 GLY 84 HA2 0.00 0.07 0.23 -0.51 4.01 3.80 2di9A4 GLY 84 HA3 0.00 0.27 0.91 -0.51 4.01 4.68 2di9A4 THR 85 H -0.01 -0.27 0.26 -0.55 8.28 7.71 2di9A4 THR 85 HA -0.02 0.30 0.95 -0.75 4.39 4.87 2di9A4 THR 85 HB -0.02 -0.02 0.23 -0.04 4.32 4.47 2di9A4 THR 85 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.15 2di9A4 CYS 86 H -0.04 0.37 0.30 -0.55 8.50 8.59 2di9A4 CYS 86 HA -0.04 0.07 0.89 -0.75 4.58 4.76 2di9A4 CYS 86 HB2 -0.02 -0.00 0.02 -0.04 2.97 2.93 2di9A4 CYS 86 HB3 -0.03 0.03 -0.12 -0.04 2.97 2.81 2di9A4 SER 87 H -0.07 0.63 0.22 -0.55 8.46 8.69 2di9A4 SER 87 HA -0.18 0.35 1.12 -0.75 4.49 5.03 2di9A4 SER 87 HB2 -0.07 0.04 0.16 -0.04 3.95 4.04 2di9A4 SER 87 HB3 -0.11 0.01 0.07 -0.04 3.93 3.86 2di9A4 VAL 88 H -0.42 0.21 0.10 -0.55 8.24 7.58 2di9A4 VAL 88 HA -0.16 0.33 0.96 -0.75 4.13 4.49 2di9A4 VAL 88 HB -0.58 -0.03 0.02 -0.04 2.12 1.49 2di9A4 VAL 88 HG13 -0.05 0.00 -0.37 -0.04 0.97 0.51 2di9A4 VAL 88 HG23 -0.08 -0.03 -0.15 -0.04 0.95 0.65 2di9A4 SER 89 H -0.12 0.75 0.37 -0.55 8.46 8.91 2di9A4 SER 89 HA -0.21 0.26 0.90 -0.75 4.49 4.68 2di9A4 SER 89 HB2 -0.14 -0.01 -0.09 -0.04 3.95 3.67 2di9A4 SER 89 HB3 -0.15 -0.00 -0.14 -0.04 3.93 3.60 2di9A4 TYR 90 H -0.33 0.70 0.30 -0.55 8.29 8.42 2di9A4 TYR 90 HA -0.06 0.24 1.00 -0.75 4.56 4.98 2di9A4 TYR 90 HB2 -0.07 0.07 0.01 -0.04 3.06 3.03 2di9A4 TYR 90 HB3 -0.02 -0.11 -0.08 -0.04 2.98 2.74 2di9A4 TYR 90 HD2 -0.08 -0.07 -0.23 -0.04 7.15 6.72 2di9A4 TYR 90 HE2 -0.08 -0.03 -0.13 -0.04 6.85 6.57 2di9A4 LEU 91 H 0.09 0.38 0.08 -0.55 8.37 8.37 2di9A4 LEU 91 HA -0.10 0.39 0.89 -0.75 4.35 4.77 2di9A4 LEU 91 HB2 -0.01 -0.10 0.03 -0.04 1.64 1.52 2di9A4 LEU 91 HB3 -0.02 0.04 -0.04 -0.04 1.64 1.58 2di9A4 LEU 91 HG -0.10 0.02 -0.39 -0.04 1.64 1.13 2di9A4 LEU 91 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 2di9A4 LEU 91 HD23 -0.06 -0.01 -0.48 -0.04 0.89 0.30 2di9A4 PRO 92 HA -0.13 0.01 0.38 -0.51 4.44 4.20 2di9A4 PRO 92 HB2 0.06 0.01 -0.18 -0.04 2.28 2.14 2di9A4 PRO 92 HB3 -1.09 0.03 -0.03 -0.04 2.02 0.89 2di9A4 PRO 92 HG2 -0.03 -0.07 -0.03 -0.04 2.03 1.87 2di9A4 PRO 92 HG3 -0.04 0.03 -0.15 -0.04 2.03 1.84 2di9A4 PRO 92 HD2 -0.10 0.39 0.26 -0.04 3.68 4.20 2di9A4 PRO 92 HD3 0.04 0.13 -0.06 -0.04 3.65 3.72 2di9A4 THR 93 H 0.23 0.05 0.11 -0.55 8.28 8.12 2di9A4 THR 93 HA 0.05 0.21 0.90 -0.75 4.39 4.80 2di9A4 THR 93 HB 0.06 0.03 -0.01 -0.04 4.32 4.35 2di9A4 THR 93 HG23 0.06 0.04 -0.10 -0.04 1.22 1.17 2di9A4 LYS 94 H 0.21 0.01 0.10 -0.55 8.42 8.18 2di9A4 LYS 94 HA 0.06 0.27 0.87 -0.75 4.32 4.77 2di9A4 LYS 94 HB2 0.03 -0.07 -0.05 -0.04 1.87 1.74 2di9A4 LYS 94 HB3 0.02 0.12 0.00 -0.04 1.79 1.89 2di9A4 LYS 94 HG2 0.03 0.08 -0.08 -0.04 1.46 1.45 2di9A4 LYS 94 HG3 0.05 -0.15 -0.45 -0.04 1.46 0.87 2di9A4 LYS 94 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.58 2di9A4 LYS 94 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 2di9A4 LYS 94 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2di9A4 LYS 94 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2di9A4 PRO 95 HA 0.10 0.02 0.33 -0.51 4.44 4.37 2di9A4 PRO 95 HB2 0.01 0.09 -0.01 -0.04 2.28 2.33 2di9A4 PRO 95 HB3 0.02 -0.00 -0.09 -0.04 2.02 1.90 2di9A4 PRO 95 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 2di9A4 PRO 95 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 2di9A4 PRO 95 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2di9A4 PRO 95 HD3 0.03 0.16 0.13 -0.04 3.65 3.92 2di9A4 GLY 96 H 0.06 0.13 0.13 -0.55 8.43 8.21 2di9A4 GLY 96 HA2 -0.05 0.08 0.42 -0.51 4.01 3.95 2di9A4 GLY 96 HA3 -0.12 -0.00 0.43 -0.51 4.01 3.81 2di9A4 GLU 97 H -0.30 0.21 0.15 -0.55 8.60 8.10 2di9A4 GLU 97 HA -0.15 0.30 0.83 -0.75 4.29 4.52 2di9A4 GLU 97 HB2 -0.17 -0.04 0.05 -0.04 2.09 1.89 2di9A4 GLU 97 HB3 -0.47 -0.00 -0.08 -0.04 1.99 1.40 2di9A4 GLU 97 HG2 -0.15 0.03 -0.06 -0.04 2.34 2.11 2di9A4 GLU 97 HG3 -0.09 0.09 -0.52 -0.04 2.34 1.77 2di9A4 TYR 98 H -0.05 0.49 0.19 -0.55 8.29 8.36 2di9A4 TYR 98 HA -0.10 0.13 0.88 -0.75 4.56 4.71 2di9A4 TYR 98 HB2 -0.23 0.10 0.11 -0.04 3.06 3.00 2di9A4 TYR 98 HB3 -0.22 -0.02 -0.11 -0.04 2.98 2.58 2di9A4 TYR 98 HD2 -0.06 0.07 -0.09 -0.04 7.15 7.04 2di9A4 TYR 98 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 2di9A4 PHE 99 H 0.11 0.35 -0.12 -0.55 8.34 8.13 2di9A4 PHE 99 HA 0.04 0.18 0.50 -0.75 4.62 4.57 2di9A4 PHE 99 HB2 0.01 0.20 0.23 -0.04 3.15 3.55 2di9A4 PHE 99 HB3 0.03 -0.04 -0.06 -0.04 3.06 2.94 2di9A4 PHE 99 HD2 -0.01 0.12 -0.11 -0.04 7.28 7.24 2di9A4 PHE 99 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 2di9A4 PHE 99 HZ -0.02 -0.00 -0.06 -0.04 7.32 7.20 2di9A4 VAL 100 H 0.13 0.45 0.13 -0.55 8.24 8.41 2di9A4 VAL 100 HA 0.08 0.11 0.54 -0.75 4.13 4.11 2di9A4 VAL 100 HB 0.03 -0.05 0.18 -0.04 2.12 2.24 2di9A4 VAL 100 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.70 2di9A4 VAL 100 HG23 -0.06 0.06 -0.11 -0.04 0.95 0.80 2di9A4 ASN 101 H 0.10 0.71 0.31 -0.55 8.53 9.10 2di9A4 ASN 101 HA 0.12 0.03 0.57 -0.75 4.76 4.72 2di9A4 ASN 101 HB2 0.06 -0.05 0.27 -0.04 2.88 3.11 2di9A4 ASN 101 HB3 0.02 -0.01 -0.02 -0.04 2.79 2.75 2di9A4 ASN 101 HD21 0.11 0.52 0.34 -0.04 7.03 7.96 2di9A4 ASN 101 HD22 0.11 -0.04 0.07 -0.04 7.74 7.84 2di9A4 ILE 102 H 0.08 0.19 0.21 -0.55 8.25 8.18 2di9A4 ILE 102 HA 0.02 0.30 0.95 -0.75 4.18 4.69 2di9A4 ILE 102 HB 0.13 -0.00 0.13 -0.04 1.89 2.11 2di9A4 ILE 102 HG12 0.03 -0.01 -0.26 -0.04 1.49 1.22 2di9A4 ILE 102 HG13 0.09 0.11 -0.25 -0.04 1.21 1.12 2di9A4 ILE 102 HG23 0.04 -0.00 -0.21 -0.04 0.93 0.71 2di9A4 ILE 102 HD13 -0.27 0.01 -0.13 -0.04 0.88 0.44 2di9A4 LEU 103 H -0.03 0.51 0.21 -0.55 8.37 8.52 2di9A4 LEU 103 HA -0.03 0.29 0.92 -0.75 4.35 4.77 2di9A4 LEU 103 HB2 -0.06 -0.18 -0.36 -0.04 1.64 1.00 2di9A4 LEU 103 HB3 -0.40 0.05 -0.40 -0.04 1.64 0.84 2di9A4 LEU 103 HG -0.17 0.16 -0.13 -0.04 1.64 1.47 2di9A4 LEU 103 HD13 -0.03 -0.09 0.02 -0.04 0.93 0.79 2di9A4 LEU 103 HD23 -0.22 0.02 -0.19 -0.04 0.89 0.45 2di9A4 PHE 104 H 0.16 0.80 0.24 -0.55 8.34 8.99 2di9A4 PHE 104 HA -0.00 0.19 1.05 -0.75 4.62 5.10 2di9A4 PHE 104 HB2 0.01 -0.01 0.02 -0.04 3.15 3.13 2di9A4 PHE 104 HB3 0.01 0.03 0.09 -0.04 3.06 3.15 2di9A4 PHE 104 HD2 0.01 -0.02 -0.23 -0.04 7.28 6.99 2di9A4 PHE 104 HE2 0.01 -0.03 -0.36 -0.04 7.38 6.95 2di9A4 PHE 104 HZ 0.01 -0.05 -0.33 -0.04 7.32 6.91 2di9A4 GLU 105 H -0.29 0.54 0.24 -0.55 8.60 8.54 2di9A4 GLU 105 HA -0.19 -0.03 0.33 -0.75 4.29 3.65 2di9A4 GLU 105 HB2 -0.13 0.27 -0.07 -0.04 2.09 2.12 2di9A4 GLU 105 HB3 -0.12 0.03 0.24 -0.04 1.99 2.11 2di9A4 GLU 105 HG2 -0.40 -0.24 0.17 -0.04 2.34 1.83 2di9A4 GLU 105 HG3 -0.77 0.00 -0.13 -0.04 2.34 1.39 2di9A4 GLU 106 H -0.05 0.05 -0.30 -0.55 8.60 7.76 2di9A4 GLU 106 HA 0.01 -0.02 0.14 -0.75 4.29 3.66 2di9A4 GLU 106 HB2 -0.00 0.27 0.26 -0.04 2.09 2.58 2di9A4 GLU 106 HB3 0.01 -0.03 0.13 -0.04 1.99 2.06 2di9A4 GLU 106 HG2 -0.02 -0.07 -0.18 -0.04 2.34 2.02 2di9A4 GLU 106 HG3 -0.04 0.03 -0.57 -0.04 2.34 1.73 2di9A4 VAL 107 H 0.03 -0.03 -0.70 -0.55 8.24 6.99 2di9A4 VAL 107 HA 0.09 0.16 0.86 -0.75 4.13 4.49 2di9A4 VAL 107 HB 0.11 0.00 0.09 -0.04 2.12 2.28 2di9A4 VAL 107 HG13 0.08 0.02 -0.08 -0.04 0.97 0.95 2di9A4 VAL 107 HG23 0.04 0.01 -0.29 -0.04 0.95 0.67 2di9A4 HIS 108 H 0.22 0.18 0.04 -0.55 8.41 8.31 2di9A4 HIS 108 HA 0.06 0.04 0.52 -0.75 4.63 4.50 2di9A4 HIS 108 HB2 0.02 -0.04 0.14 -0.04 3.26 3.35 2di9A4 HIS 108 HB3 0.02 0.16 -0.01 -0.04 3.20 3.33 2di9A4 HIS 108 HD2 0.02 -0.02 -0.11 -0.04 6.97 6.82 2di9A4 HIS 108 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.59 2di9A4 ILE 109 H 0.06 0.47 0.46 -0.55 8.25 8.70 2di9A4 ILE 109 HA 0.08 0.09 0.43 -0.75 4.18 4.02 2di9A4 ILE 109 HB 0.08 0.23 0.08 -0.04 1.89 2.24 2di9A4 ILE 109 HG12 0.12 0.14 0.10 -0.04 1.49 1.81 2di9A4 ILE 109 HG13 0.18 -0.22 -0.09 -0.04 1.21 1.03 2di9A4 ILE 109 HG23 0.06 -0.04 0.03 -0.04 0.93 0.95 2di9A4 ILE 109 HD13 0.21 0.01 -0.17 -0.04 0.88 0.88 2di9A4 PRO 110 HA 0.02 0.06 0.45 -0.51 4.44 4.46 2di9A4 PRO 110 HB2 0.02 0.02 0.20 -0.04 2.28 2.48 2di9A4 PRO 110 HB3 0.02 -0.01 0.14 -0.04 2.02 2.13 2di9A4 PRO 110 HG2 0.05 0.10 0.14 -0.04 2.03 2.27 2di9A4 PRO 110 HG3 0.03 -0.02 0.14 -0.04 2.03 2.15 2di9A4 PRO 110 HD2 0.06 0.29 0.17 -0.04 3.68 4.15 2di9A4 PRO 110 HD3 0.05 0.06 0.07 -0.04 3.65 3.79 2di9A4 GLY 111 H -0.03 0.33 0.37 -0.55 8.43 8.56 2di9A4 GLY 111 HA2 -0.26 -0.01 0.31 -0.51 4.01 3.54 2di9A4 GLY 111 HA3 -0.15 0.11 0.55 -0.51 4.01 4.02 2di9A4 SER 112 H 0.00 0.33 0.19 -0.55 8.46 8.43 2di9A4 SER 112 HA -0.17 0.10 0.56 -0.75 4.49 4.22 2di9A4 SER 112 HB2 0.42 0.03 0.15 -0.04 3.95 4.51 2di9A4 SER 112 HB3 0.19 0.15 0.22 -0.04 3.93 4.45 2di9A4 PRO 113 HA 0.21 0.26 0.36 -0.51 4.44 4.76 2di9A4 PRO 113 HB2 0.39 -0.06 -0.26 -0.04 2.28 2.31 2di9A4 PRO 113 HB3 0.18 -0.00 -0.28 -0.04 2.02 1.88 2di9A4 PRO 113 HG2 0.02 0.03 -0.01 -0.04 2.03 2.03 2di9A4 PRO 113 HG3 -0.10 0.03 0.01 -0.04 2.03 1.93 2di9A4 PRO 113 HD2 -0.03 0.13 0.28 -0.04 3.68 4.01 2di9A4 PRO 113 HD3 0.07 0.05 0.17 -0.04 3.65 3.89 2di9A4 PHE 114 H 0.34 0.26 0.21 -0.55 8.34 8.59 2di9A4 PHE 114 HA 0.03 0.26 0.94 -0.75 4.62 5.09 2di9A4 PHE 114 HB2 -0.13 -0.10 0.20 -0.04 3.15 3.08 2di9A4 PHE 114 HB3 -0.10 0.09 0.01 -0.04 3.06 3.02 2di9A4 PHE 114 HD2 -0.06 -0.05 -0.02 -0.04 7.28 7.11 2di9A4 PHE 114 HE2 -0.03 -0.03 -0.14 -0.04 7.38 7.14 2di9A4 PHE 114 HZ -0.03 0.00 -0.07 -0.04 7.32 7.18 2di9A4 LYS 115 H 0.05 0.21 0.12 -0.55 8.42 8.26 2di9A4 LYS 115 HA -0.42 -0.04 0.32 -0.75 4.32 3.43 2di9A4 LYS 115 HB2 0.08 0.00 0.06 -0.04 1.87 1.97 2di9A4 LYS 115 HB3 -0.02 0.02 0.13 -0.04 1.79 1.88 2di9A4 LYS 115 HG2 -0.19 0.03 -0.29 -0.04 1.46 0.97 2di9A4 LYS 115 HG3 -0.57 -0.05 -0.09 -0.04 1.46 0.71 2di9A4 LYS 115 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2di9A4 LYS 115 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.51 2di9A4 LYS 115 HE2 0.25 -0.01 -0.05 -0.04 2.99 3.14 2di9A4 LYS 115 HE3 0.17 0.02 -0.01 -0.04 2.99 3.14 2di9A4 ALA 116 H -0.20 0.12 0.19 -0.55 8.40 7.97 2di9A4 ALA 116 HA 0.01 0.38 0.72 -0.75 4.34 4.69 2di9A4 ALA 116 HB3 0.05 0.02 -0.04 -0.04 1.41 1.39 2di9A4 ASP 117 H 0.01 0.57 0.13 -0.55 8.40 8.56 2di9A4 ASP 117 HA -0.01 0.13 0.69 -0.75 4.63 4.69 2di9A4 ASP 117 HB2 0.01 0.14 0.28 -0.04 2.71 3.10 2di9A4 ASP 117 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 2di9A4 ILE 118 H 0.07 0.39 0.25 -0.55 8.25 8.41 2di9A4 ILE 118 HA 0.07 0.05 0.72 -0.75 4.18 4.27 2di9A4 ILE 118 HB 0.22 -0.24 0.06 -0.04 1.89 1.89 2di9A4 ILE 118 HG12 0.29 0.15 -0.23 -0.04 1.49 1.66 2di9A4 ILE 118 HG13 0.28 -0.04 -0.19 -0.04 1.21 1.22 2di9A4 ILE 118 HG23 0.09 0.04 -0.43 -0.04 0.93 0.59 2di9A4 ILE 118 HD13 0.14 0.00 -0.36 -0.04 0.88 0.63 2di9A4 GLU 119 H 0.00 0.65 0.28 -0.55 8.60 8.98 2di9A4 GLU 119 HA -0.02 0.15 0.87 -0.75 4.29 4.54 2di9A4 GLU 119 HB2 -0.06 0.08 0.07 -0.04 2.09 2.14 2di9A4 GLU 119 HB3 -0.07 -0.02 0.11 -0.04 1.99 1.97 2di9A4 GLU 119 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 2di9A4 GLU 119 HG3 -0.00 0.07 -0.10 -0.04 2.34 2.27 2di9A4 MET 120 H -0.07 0.11 0.16 -0.55 8.47 8.12 2di9A4 MET 120 HA -0.07 0.07 0.62 -0.75 4.52 4.38 2di9A4 MET 120 HB2 -0.07 -0.05 0.14 -0.04 2.15 2.13 2di9A4 MET 120 HB3 -0.06 0.12 0.05 -0.04 2.03 2.10 2di9A4 MET 120 HG2 -0.02 0.02 0.04 -0.04 2.63 2.62 2di9A4 MET 120 HG3 -0.02 -0.05 0.06 -0.04 2.56 2.51 2di9A4 MET 120 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 2di9A4 PRO 121 HA -0.35 0.04 0.40 -0.51 4.44 4.02 2di9A4 PRO 121 HB2 -0.05 0.08 -0.09 -0.04 2.28 2.18 2di9A4 PRO 121 HB3 -0.08 0.05 0.06 -0.04 2.02 2.00 2di9A4 PRO 121 HG2 -0.05 -0.01 -0.01 -0.04 2.03 1.93 2di9A4 PRO 121 HG3 -0.04 0.22 0.02 -0.04 2.03 2.19 2di9A4 PRO 121 HD2 -0.06 0.04 0.23 -0.04 3.68 3.85 2di9A4 PRO 121 HD3 -0.07 0.06 0.28 -0.04 3.65 3.89 2di9A4 PHE 122 H -0.22 0.10 0.14 -0.55 8.34 7.80 2di9A4 PHE 122 HA 0.00 0.08 0.56 -0.75 4.62 4.51 2di9A4 PHE 122 HB2 0.00 -0.01 0.14 -0.04 3.15 3.24 2di9A4 PHE 122 HB3 0.00 -0.00 -0.00 -0.04 3.06 3.02 2di9A4 PHE 122 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 2di9A4 PHE 122 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 2di9A4 PHE 122 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2di9A4 ASP 123 H 0.12 0.15 0.10 -0.55 8.40 8.22 2di9A4 ASP 123 HA 0.06 0.20 0.88 -0.75 4.63 5.01 2di9A4 ASP 123 HB2 0.03 0.02 -0.00 -0.04 2.71 2.71 2di9A4 ASP 123 HB3 0.04 -0.04 0.20 -0.04 2.70 2.85 2di9A4 PRO 124 HA 0.03 0.06 0.36 -0.51 4.44 4.39 2di9A4 PRO 124 HB2 0.01 0.00 0.06 -0.04 2.28 2.32 2di9A4 PRO 124 HB3 0.02 0.01 0.06 -0.04 2.02 2.06 2di9A4 PRO 124 HG2 0.03 -0.00 -0.06 -0.04 2.03 1.95 2di9A4 PRO 124 HG3 0.04 0.02 -0.00 -0.04 2.03 2.05 2di9A4 PRO 124 HD2 0.06 0.14 0.22 -0.04 3.68 4.05 2di9A4 PRO 124 HD3 0.11 0.14 -0.36 -0.04 3.65 3.49 2di9A4 SER 125 H 0.01 0.26 0.16 -0.55 8.46 8.34 2di9A4 SER 125 HA 0.01 0.08 0.45 -0.75 4.49 4.27 2di9A4 SER 125 HB2 0.01 0.19 -0.33 -0.04 3.95 3.78 2di9A4 SER 125 HB3 0.01 -0.00 -0.09 -0.04 3.93 3.80 2di9A4 SER 126 H 0.01 0.16 0.12 -0.55 8.46 8.20 2di9A4 SER 126 HA 0.00 0.06 0.32 -0.75 4.49 4.12 2di9A4 SER 126 HB2 0.00 -0.05 -0.09 -0.04 3.95 3.77 2di9A4 SER 126 HB3 0.00 0.14 0.11 -0.04 3.93 4.15 2di9A4 GLY 127 H 0.00 -0.01 -0.20 -0.55 8.43 7.68 2di9A4 GLY 127 HA2 0.00 0.16 0.52 -0.51 4.01 4.18 2di9A4 GLY 127 HA3 0.00 -0.05 0.17 -0.51 4.01 3.62 2di9A4 PRO 128 HA -0.00 0.11 0.42 -0.51 4.44 4.46 2di9A4 PRO 128 HB2 -0.00 0.00 -0.02 -0.04 2.28 2.22 2di9A4 PRO 128 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2di9A4 PRO 128 HG2 -0.00 -0.09 0.13 -0.04 2.03 2.03 2di9A4 PRO 128 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 2di9A4 PRO 128 HD2 -0.00 0.04 0.22 -0.04 3.68 3.89 2di9A4 PRO 128 HD3 -0.00 0.23 0.23 -0.04 3.65 4.07 2di9A4 SER 129 H -0.00 0.03 -0.05 -0.55 8.46 7.89 2di9A4 SER 129 HA -0.00 0.04 0.28 -0.75 4.49 4.06 2di9A4 SER 129 HB2 0.00 0.02 -0.06 -0.04 3.95 3.86 2di9A4 SER 129 HB3 0.00 -0.12 0.11 -0.04 3.93 3.87 2di9A4 SER 130 H -0.00 0.05 0.13 -0.55 8.46 8.10 2di9A4 SER 130 HA 0.00 0.18 0.48 -0.75 4.49 4.40 2di9A4 SER 130 HB2 -0.00 0.05 0.04 -0.04 3.95 4.00 2di9A4 SER 130 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 2di9A4 GLY 131 H 0.00 -0.08 -0.25 -0.55 8.43 7.56 2di9A4 GLY 131 HA2 0.00 0.03 0.02 -0.51 4.01 3.56 2di9A4 GLY 131 HA3 0.00 0.29 0.61 -0.51 4.01 4.41